MMsINC Database Search


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MMsINC code: MMs03195214

Type: Neutral
Formula: C₁₅H₂₂ClN₃S

SMILES:

Clc1ccc(cc1)CNC(=S)N1CCN(CC1)CCC

InChI:

InChI=1/C15H22ClN3S/c1-2-7-18-8-10-19(11-9-18)15(20)17-12-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2842 kcal/mol

Physical Properties
Molecular Weight: 311.881 g/mol	logS: -4.02982	SlogP: 3.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0624481	Sterimol/B1: 3.26348	Sterimol/B2: 3.57752	Sterimol/B3: 3.58926
Sterimol/B4: 7.86599	Sterimol/L: 17.0981

Surface and Volume Properties
Accessible surface: 579.355	Positive charged surface: 360.696	Negative charged surface: 218.659	Volume: 304.25
Hydrophobic surface: 485.638	Hydrophilic surface: 93.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03195215
PUBCHEM-ZINC05061131